element(s): ['Si', 'Ti'] AFLOW prototype label: A2B_oF48_70_h_c Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2483', '1.4298219', '0.99456858', '0.23368425', '0.90269639', '0.73313568'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Ti'] representative atom coordinates = [[0.97230361 0.14186432 0.35868425] [0.125 0.125 0.125 ]] spacegroup = 70 cell = [[11.7936, 0, 0], [0, 8.2035, 0], [0, 0, 8.2483]] ========================================= Step Time Energy fmax BFGS: 0 15:16:52 -228.153171 3.055003 BFGS: 1 15:16:52 -233.159196 3.935380 BFGS: 2 15:16:53 -238.245217 1.443061 BFGS: 3 15:16:53 -237.811034 2.649682 BFGS: 4 15:16:53 -238.541143 0.445043 BFGS: 5 15:16:53 -238.550940 0.442256 BFGS: 6 15:16:53 -238.563790 0.434970 BFGS: 7 15:16:53 -238.590812 0.418513 BFGS: 8 15:16:53 -238.618383 0.426767 BFGS: 9 15:16:54 -238.647388 0.460122 BFGS: 10 15:16:54 -238.677008 0.464098 BFGS: 11 15:16:54 -238.706316 0.450053 BFGS: 12 15:16:54 -238.734533 0.424668 BFGS: 13 15:16:54 -238.761079 0.392270 BFGS: 14 15:16:55 -238.785574 0.357079 BFGS: 15 15:16:55 -238.807811 0.350443 BFGS: 16 15:16:55 -238.827720 0.343431 BFGS: 17 15:16:55 -238.845326 0.335877 BFGS: 18 15:16:55 -238.860719 0.327642 BFGS: 19 15:16:55 -238.874034 0.318605 BFGS: 20 15:16:55 -238.885434 0.308649 BFGS: 21 15:16:56 -238.895103 0.297652 BFGS: 22 15:16:56 -238.903244 0.285472 BFGS: 23 15:16:56 -238.910074 0.271937 BFGS: 24 15:16:56 -238.915832 0.256824 BFGS: 25 15:16:56 -238.920781 0.239842 BFGS: 26 15:16:56 -238.925210 0.220598 BFGS: 27 15:16:56 -238.929431 0.198566 BFGS: 28 15:16:57 -238.933765 0.175654 BFGS: 29 15:16:57 -238.938529 0.155198 BFGS: 30 15:16:57 -238.944041 0.128266 BFGS: 31 15:16:57 -238.950668 0.104039 BFGS: 32 15:16:57 -238.958486 0.073787 BFGS: 33 15:16:57 -238.961444 0.042613 BFGS: 34 15:16:57 -238.963137 0.023073 BFGS: 35 15:16:58 -238.963341 0.016875 BFGS: 36 15:16:58 -238.963353 0.014581 BFGS: 37 15:16:58 -238.963367 0.015278 BFGS: 38 15:16:58 -238.963397 0.017412 BFGS: 39 15:16:58 -238.963451 0.018545 BFGS: 40 15:16:58 -238.963522 0.016434 BFGS: 41 15:16:59 -238.963586 0.010859 BFGS: 42 15:16:59 -238.963634 0.007210 BFGS: 43 15:16:59 -238.963687 0.009074 BFGS: 44 15:16:59 -238.963764 0.012350 BFGS: 45 15:16:59 -238.963852 0.011927 BFGS: 46 15:16:59 -238.963906 0.006702 BFGS: 47 15:16:59 -238.963921 0.002097 BFGS: 48 15:17:00 -238.963923 0.000761 BFGS: 49 15:17:00 -238.963923 0.000266 BFGS: 50 15:17:00 -238.963923 0.000055 BFGS: 51 15:17:00 -238.963923 0.000011 BFGS: 52 15:17:00 -238.963923 0.000003 BFGS: 53 15:17:00 -238.963923 0.000001 BFGS: 54 15:17:01 -238.963923 0.000000 BFGS: 55 15:17:01 -238.963923 0.000000 BFGS: 56 15:17:01 -238.963923 0.000000 Minimization converged after 56 steps. Maximum force component: 3.842461744510244e-09 eV/Angstrom Maximum stress component: 2.2579687576503975e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.97553246 0.14946563 0.35053437] [0.02446754 0.85053437 0.35053437] [0.02446754 0.14946563 0.64946563] [0.97553246 0.85053437 0.64946563] [0.27446754 0.10053437 0.89946563] [0.22553246 0.39946563 0.89946563] [0.22553246 0.10053437 0.60053437] [0.27446754 0.39946563 0.60053437] [0.97553246 0.64946563 0.85053437] [0.02446754 0.35053437 0.85053437] [0.02446754 0.64946563 0.14946563] [0.97553246 0.35053437 0.14946563] [0.27446754 0.60053437 0.39946563] [0.22553246 0.89946563 0.39946563] [0.22553246 0.60053437 0.10053437] [0.27446754 0.89946563 0.10053437] [0.47553246 0.14946563 0.85053437] [0.52446754 0.85053437 0.85053437] [0.52446754 0.14946563 0.14946563] [0.47553246 0.85053437 0.14946563] [0.77446754 0.10053437 0.39946563] [0.72553246 0.39946563 0.39946563] [0.72553246 0.10053437 0.10053437] [0.77446754 0.39946563 0.10053437] [0.47553246 0.64946563 0.35053437] [0.52446754 0.35053437 0.35053437] [0.52446754 0.64946563 0.64946563] [0.47553246 0.35053437 0.64946563] [0.77446754 0.60053437 0.89946563] [0.72553246 0.89946563 0.89946563] [0.72553246 0.60053437 0.60053437] [0.77446754 0.89946563 0.60053437] [0.125 0.125 0.125 ] [0.875 0.875 0.125 ] [0.875 0.125 0.875 ] [0.125 0.875 0.875 ] [0.375 0.375 0.125 ] [0.375 0.125 0.375 ] [0.125 0.375 0.375 ] [0.125 0.625 0.625 ] [0.875 0.375 0.625 ] [0.875 0.625 0.375 ] [0.375 0.875 0.625 ] [0.375 0.625 0.875 ] [0.625 0.125 0.625 ] [0.625 0.875 0.375 ] [0.625 0.375 0.875 ] [0.625 0.625 0.125 ]] cellpar = Cell([11.491371476813166, 8.3135584983731, 8.313558499386243]) forces = [[-2.99676133e-09 -1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 -3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 -3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 -3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 -3.84246174e-09] [ 2.99676133e-09 1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 -1.06519535e-09 -3.84246174e-09] [-2.99676133e-09 1.06519535e-09 3.84246174e-09] [ 2.99676133e-09 -1.06519535e-09 3.84246174e-09] [-5.66568357e-31 -2.04945040e-30 -1.02472520e-30] [-1.20395776e-30 -1.43461528e-30 1.12719772e-30] [-1.91216820e-30 3.07417560e-31 5.12362600e-31] [-1.13313671e-30 4.09890080e-31 0.00000000e+00] [-1.41642089e-30 -1.02472520e-30 3.58653820e-31] [-1.44297878e-30 -6.14835120e-31 -1.28090650e-31] [ 5.66568357e-31 4.09890080e-31 8.19780160e-31] [-1.13313671e-30 -1.22967024e-30 0.00000000e+00] [-9.91494624e-31 -3.07417560e-31 1.53708780e-30] [-8.49852535e-31 -1.02472520e-30 -4.09890080e-31] [-1.41642089e-30 -3.07417560e-31 2.04945040e-31] [-1.41642089e-30 -5.37980730e-31 1.43461528e-30] [ 7.08210446e-31 -1.22967024e-30 -2.76675804e-30] [ 7.08210446e-32 2.56181300e-31 3.07417560e-31] [-1.62888403e-30 1.63956032e-30 3.07417560e-31] [ 5.66568357e-31 -1.22967024e-30 -2.45934048e-30]] stress = [1.94506716e-10 3.23910191e-11 2.25796876e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.978415060408056 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oF48_70_h_c, while relaxed is A2B_tI24_141_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.